CID 3032761

21761-85-3

Structural Information

Molecular Formula
C14H10I3NO3
SMILES
C1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)N)I)I
InChI
InChI=1S/C14H10I3NO3/c15-8-6-9(16)13(10(17)11(8)18)21-12(14(19)20)7-4-2-1-3-5-7/h1-6,12H,18H2,(H,19,20)
InChIKey
AGBPWBNBTQKNCT-UHFFFAOYSA-N
Compound name
2-(3-amino-2,4,6-triiodophenoxy)-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

620.7795 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.78678 197.6
[M+Na]+ 643.76872 184.5
[M-H]- 619.77222 188.2
[M+NH4]+ 638.81332 197.0
[M+K]+ 659.74266 197.2
[M+H-H2O]+ 603.77676 183.6
[M+HCOO]- 665.77770 200.7
[M+CH3COO]- 679.79335 233.2
[M+Na-2H]- 641.75417 178.5
[M]+ 620.77895 190.5
[M]- 620.78005 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe